1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

C28H39N7O3 — CID 118883923

IUPAC1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESCNCC(O)COc1cccc(-c2nc(NCCCN3CCCC3=O)cc(-c3cnn(CC(C)C)c3)n2)c1
InChIInChI=1S/C28H39N7O3/c1-20(2)17-35-18-22(15-31-35)25-14-26(30-10-6-12-34-11-5-9-27(34)37)33-28(32-25)21-7-4-8-24(13-21)38-19-23(36)16-29-3/h4,7-8,13-15,18,20,23,29,36H,5-6,9-12,16-17,19H2,1-3H3,(H,30,32,33)
InChIKeyMHPGBJZRRFCGEP-UHFFFAOYSA-N
MW521.67 g/mol
LogP3.05
Rot. Bonds14

About 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 118883923) has the molecular formula C28H39N7O3 and a molecular weight of 521.67 g/mol. Its IUPAC name is 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
PubChem CID118883923
Molecular FormulaC28H39N7O3
Molecular Weight521.67 g/mol
Exact Mass521.31
IUPAC Name1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESCNCC(O)COc1cccc(-c2nc(NCCCN3CCCC3=O)cc(-c3cnn(CC(C)C)c3)n2)c1
InChIInChI=1S/C28H39N7O3/c1-20(2)17-35-18-22(15-31-35)25-14-26(30-10-6-12-34-11-5-9-27(34)37)33-28(32-25)21-7-4-8-24(13-21)38-19-23(36)16-29-3/h4,7-8,13-15,18,20,23,29,36H,5-6,9-12,16-17,19H2,1-3H3,(H,30,32,33)
InChIKeyMHPGBJZRRFCGEP-UHFFFAOYSA-N
XLogP3.05
TPSA117.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.67
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (CID 118883923) is 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is CNCC(O)COc1cccc(-c2nc(NCCCN3CCCC3=O)cc(-c3cnn(CC(C)C)c3)n2)c1.
What is the InChIKey of 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is MHPGBJZRRFCGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O3/c1-20(2)17-35-18-22(15-31-35)25-14-26(30-10-6-12-34-11-5-9-27(34)37)33-28(32-25)21-7-4-8-24(13-21)38-19-23(36)16-29-3/h4,7-8,13-15,18,20,23,29,36H,5-6,9-12,16-17,19H2,1-3H3,(H,30,32,33).
What are the key properties of 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 521.67 g/mol, XLogP of 3.05, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 118883923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).